2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid

C7H6F8INO5S — CID 11466075

IUPAC2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C(=O)O
InChIInChI=1S/C7H6F8INO5S/c1-2(3(18)19)17-23(20,21)7(14,15)6(12,13)22-5(10,11)4(8,9)16/h2,17H,1H3,(H,18,19)
InChIKeyIVGJJPMZHYDDQW-UHFFFAOYSA-N
MW495.08 g/mol
LogP2.20
Rot. Bonds8

About 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid

2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid (PubChem CID 11466075) has the molecular formula C7H6F8INO5S and a molecular weight of 495.08 g/mol. Its IUPAC name is 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid
PubChem CID11466075
Molecular FormulaC7H6F8INO5S
Molecular Weight495.08 g/mol
Exact Mass494.89
IUPAC Name2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C(=O)O
InChIInChI=1S/C7H6F8INO5S/c1-2(3(18)19)17-23(20,21)7(14,15)6(12,13)22-5(10,11)4(8,9)16/h2,17H,1H3,(H,18,19)
InChIKeyIVGJJPMZHYDDQW-UHFFFAOYSA-N
XLogP2.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.08
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid (CID 11466075) is 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C(=O)O.
What is the InChIKey of 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
The InChIKey is IVGJJPMZHYDDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F8INO5S/c1-2(3(18)19)17-23(20,21)7(14,15)6(12,13)22-5(10,11)4(8,9)16/h2,17H,1H3,(H,18,19).
What are the key properties of 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid has a molecular weight of 495.08 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11466075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).